ChemSpider 2D Image | N'-[(E)-Mesitylmethylene]-2,2-diphenylacetohydrazide | C24H24N2O

N'-[(E)-Mesitylmethylene]-2,2-diphenylacetohydrazide

  • Molecular FormulaC24H24N2O
  • Average mass356.460 Da
  • Monoisotopic mass356.188873 Da
  • ChemSpider ID7954204

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzeneacetic acid, α-phenyl-, 2-[(1E)-(2,4,6-trimethylphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-Mesitylmethylen]-2,2-diphenylacetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-Mesitylmethylene]-2,2-diphenylacetohydrazide [ACD/IUPAC Name]
N'-[(E)-Mésitylméthylène]-2,2-diphénylacétohydrazide [French] [ACD/IUPAC Name]
2,2-diphenyl-N'-[(E)-(2,4,6-trimethylphenyl)methylidene]acetohydrazide
2,2-diphenyl-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
314764-92-6 [RN]
benzeneacetic acid, a-phenyl-, [(2,4,6-trimethylphenyl)methylene]hydrazide
benzeneacetic acid, α-phenyl-, [(1E)-(2,4,6-trimethylphenyl)methylene]hydrazide
Diphenyl-acetic acid (2,4,6-trimethyl-benzylidene)-hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40529424 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.578
    Molar Refractivity: 111.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.86
    ACD/LogD (pH 5.5): 5.92
    ACD/BCF (pH 5.5): 18715.18
    ACD/KOC (pH 5.5): 39776.11
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18715.18
    ACD/KOC (pH 7.4): 39776.11
    Polar Surface Area: 41 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 38.3±7.0 dyne/cm
    Molar Volume: 337.3±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-011  (Modified Grain method)
    Subcooled liquid VP: 4.62E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05549
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025315 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.671E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0527
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1560  (months      )
   Biowin4 (Primary Survey Model) :   3.0691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1449
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0363
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.16E-007 Pa (4.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87 
       Octanol/air (Koa) model:  205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3014 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.697E+006
      Log Koc:  6.756 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.816 (BCF = 6547)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.214E+007  hours   (2.173E+006 days)
    Half-Life from Model Lake : 5.688E+008  hours   (2.37E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0121          4.26         1000       
   Water     2.94            1.44e+003    1000       
   Soil      49.8            2.88e+003    1000       
   Sediment  47.3            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

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